GENERAL INFO
| Title: | Cypermethrin_zeta_CONF42_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458297 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721776 |
| Cl2 | C14 | 1.722574 |
| O3 | C13 | 1.344270 |
| O3 | C15 | 1.426954 |
| O4 | C13 | 1.205848 |
| O5 | C23 | 1.375103 |
| O5 | C20 | 1.369011 |
| N6 | C17 | 1.150091 |
| C7 | C9 | 1.517680 |
| C7 | C11 | 1.509534 |
| C7 | C8 | 1.499677 |
| C7 | C10 | 1.510333 |
| C8 | C9 | 1.518422 |
| C8 | C12 | 1.467687 |
| C8 | H29 | 1.083888 |
| C9 | H30 | 1.084050 |
| C9 | C13 | 1.470421 |
| C10 | H31 | 1.091704 |
| C10 | H32 | 1.091325 |
| C10 | H33 | 1.087957 |
| C11 | H36 | 1.089136 |
| C11 | H35 | 1.091068 |
| C11 | H34 | 1.091244 |
| C12 | C14 | 1.326938 |
| C12 | H37 | 1.083333 |
| C15 | C16 | 1.508340 |
| C15 | C17 | 1.462940 |
| C15 | H38 | 1.094398 |
| C16 | C19 | 1.391156 |
| C16 | C18 | 1.385543 |
| C18 | H39 | 1.082875 |
| C18 | C20 | 1.388482 |
| C19 | C21 | 1.385314 |
| C19 | H40 | 1.083192 |
| C20 | C22 | 1.386076 |
| C21 | C22 | 1.388385 |
| C21 | H41 | 1.081565 |
| C22 | H42 | 1.082555 |
| C23 | C24 | 1.386988 |
| C23 | C25 | 1.390388 |
| C24 | H43 | 1.082605 |
| C24 | C26 | 1.387999 |
| C25 | C27 | 1.387388 |
| C25 | H44 | 1.083268 |
| C26 | H45 | 1.082148 |
| C26 | C28 | 1.388093 |
| C27 | H46 | 1.082264 |
| C27 | C28 | 1.388996 |
| C28 | H47 | 1.081673 |
Solvation input
| CPCM Dielectric | -0.03637743Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.67274030 | Eh |
| Nuclear Repulsion | 2763.10634198 | Eh |
| Electronic Energy | -4813.77908227 | Eh |
| One Electron Energy | -8301.46864566 | Eh |
| Two Electron Energy | 3487.68956339 | Eh |
| Potential Energy | -4095.11963768 | Eh |
| Kinetic Energy | 2044.44689738 | Eh |
| Virial Ratio | 2.00304525 | |
| Dispersion correction | -0.025001900 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.00088 | -10.86885 | -0.86798 |
| y | -27.69595 | 27.09776 | -0.59819 |
| z | -15.75530 | 13.99536 | -1.75994 |
| μ [Debye] | 5.21446 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6727403 | Eh |
| Final Single Point Energy | -2050.69774219 | |
| CPCM Dielectric | -0.03637743 | Eh |
| Nuclear Repulsion | 2763.10634198 | Eh |
| Dispersion correction | -0.025001900 | Eh |
Report data
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